2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide

C13H7BrCl2F2N2S — CID 107574793

IUPAC2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Cl)c(F)c(Cl)c2)c(F)c1Br
InChIInChI=1S/C13H7BrCl2F2N2S/c14-10-6(13(19)21)1-2-9(12(10)18)20-5-3-7(15)11(17)8(16)4-5/h1-4,20H,(H2,19,21)
InChIKeyFYFJRMTWZWAABA-UHFFFAOYSA-N
MW412.09 g/mol
LogP5.41
Rot. Bonds3

About 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107574793) has the molecular formula C13H7BrCl2F2N2S and a molecular weight of 412.09 g/mol. Its IUPAC name is 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
PubChem CID107574793
Molecular FormulaC13H7BrCl2F2N2S
Molecular Weight412.09 g/mol
Exact Mass409.89
IUPAC Name2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Cl)c(F)c(Cl)c2)c(F)c1Br
InChIInChI=1S/C13H7BrCl2F2N2S/c14-10-6(13(19)21)1-2-9(12(10)18)20-5-3-7(15)11(17)8(16)4-5/h1-4,20H,(H2,19,21)
InChIKeyFYFJRMTWZWAABA-UHFFFAOYSA-N
XLogP5.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.09
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
CID 107534642
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide (CID 107574793) is 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cc(Cl)c(F)c(Cl)c2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is FYFJRMTWZWAABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2F2N2S/c14-10-6(13(19)21)1-2-9(12(10)18)20-5-3-7(15)11(17)8(16)4-5/h1-4,20H,(H2,19,21).
What are the key properties of 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 412.09 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107574793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).